3,4-DIMETHYL-1-PENTANOL C7H16O structure – Flashcards
Flashcard maker : Tony Foust
| Molecular Formula | C7H16O |
| Average mass | 116.201 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 152.7±8.0 °C at 760 mmHg |
| Flash Point | 51.6±8.7 °C |
| Molar Refractivity | 35.9±0.3 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 26.2±3.0 dyne/cm |
| Molar Volume | 142.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 152.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.3±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.4±6.0 kJ/mol |
| Flash Point: | 51.6±8.7 °C |
| Index of Refraction: | 1.419 |
| Molar Refractivity: | 35.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.10 |
| ACD/LogD (pH 5.5): | 1.90 |
| ACD/BCF (pH 5.5): | 16.48 |
| ACD/KOC (pH 5.5): | 258.65 |
| ACD/LogD (pH 7.4): | 1.90 |
| ACD/BCF (pH 7.4): | 16.48 |
| ACD/KOC (pH 7.4): | 258.65 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 26.2±3.0 dyne/cm |
| Molar Volume: | 142.3±3.0 cm3 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 154.62 (Adapted Stein & Brown method) Melting Pt (deg C): -48.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4725 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6618.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-005 atm-m3/mole Group Method: 3.97E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.366E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -3.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8510 Biowin2 (Non-Linear Model) : 0.9225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1023 (weeks ) Biowin4 (Primary Survey Model) : 3.8095 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5263 Biowin6 (MITI Non-Linear Model): 0.7095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4504 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 124 Pa (0.933 mm Hg) Log Koa (Koawin est ): 5.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E-008 Octanol/air (Koa) model: 3.79E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.71E-007 Mackay model : 1.93E-006 Octanol/air (Koa) model: 3.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3970 E-12 cm3/molecule-sec Half-Life = 0.938 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.262 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.52 Log Koc: 1.061 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.969 (BCF = 9.307) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 28.07 hours (1.17 days) Half-Life from Model Lake : 396.6 hours (16.53 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 percent Total to Air: 1.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.25 22.5 1000 Water 29.2 360 1000 Soil 68.4 720 1000 Sediment 0.126 3.24e+003 0 Persistence Time: 412 hr
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